National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.F.2.

Completed calculations for ClF- (clorine monofluoride anion)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.
Methods with predefined basis sets
semi-empirical PM3 ov
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
CBS-Q e

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
density functional LSDA       ov ov ov     ov              
SVWN   ov     ov   ov       ov          
BLYP   ov ov ov ov ov ov ov ov ov   ov ov      
B1B95   ov ov ov ov ov   ov ov ov   ov     ov  
B3LYP   ov ov ov   ov ov ov ov ov ov ov ov ov ov  
B3LYPultrafine         ov                   ov  
B3PW91   ov ov ov ov ov   ov ov ov   ov ov      
mPW1PW91   ov ov ov ov ov   ov ov ov   ov        
M06-2X     ov   ov                      
PBEPBE   ov ov ov ov ov   ov ov ov   ov        
PBE1PBE         ov                      
HSEh1PBE   ov     ov   ov           ov      
TPSSh         ov   ov     ov     ov      
wB97X-D     ov   ov       ov       ov   ov  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   ov ov   ov   ov ov     ov     ov ov o
MP2=FULL   ov ov       ov                 ov
MP3             o                  
MP3=FULL         ov   ov                  
MP4   ov     ov       ov       ov      
B2PLYP         ov               ov      
Configuration interaction CID   ov ov ov                        
CISD   ov ov                          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   ov ov ov     ov ov ov     ov        
QCISD(T)         ov             ov ov ov ov  
Coupled Cluster CCD   ov ov ov     ov             ov    
CCSD(T)                       ov ov ov ov  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF ov ov ov ov ov ov
density functional B3LYP ov ov ov ov ov ov

Single point energy calculations (select basis sets)
cc-pVTZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G* e
Coupled Cluster CCSD(T)// B3LYP/6-31G* e
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.